diff --git a/src/Particle/LongRange/KContainer.cpp b/src/Particle/LongRange/KContainer.cpp index 72d4c8bd17..6dcc3c899a 100644 --- a/src/Particle/LongRange/KContainer.cpp +++ b/src/Particle/LongRange/KContainer.cpp @@ -106,8 +106,6 @@ void KContainer::BuildKLists(const ParticleLayout& lattice, const PosType& twist { TinyVector TempActualMax; TinyVector kvec; - TinyVector kvec_cart; - RealType modk2; std::vector> kpts_tmp; std::vector kpts_cart_tmp; std::vector ksq_tmp; @@ -129,9 +127,9 @@ void KContainer::BuildKLists(const ParticleLayout& lattice, const PosType& twist if (i == 0 && j == 0 && k == 0) continue; //Convert kvec to Cartesian - kvec_cart = lattice.k_cart(kvec + twist); + auto kvec_cart = lattice.k_cart(kvec + twist); //Find modk - modk2 = dot(kvec_cart, kvec_cart); + const auto modk2 = dot(kvec_cart, kvec_cart); if (modk2 > kcut2) continue; //Inside cutoff? //This k-point should be added to the list @@ -171,8 +169,8 @@ void KContainer::BuildKLists(const ParticleLayout& lattice, const PosType& twist if (kvec[2] > mmax[2]) kvec[2] -= kdimsize; // get cartesian location and modk2 - kvec_cart = lattice.k_cart(kvec); - modk2 = dot(kvec_cart, kvec_cart); + auto kvec_cart = lattice.k_cart(kvec); + const auto modk2 = dot(kvec_cart, kvec_cart); // add k-point to lists kpts_tmp.push_back(kvec); kpts_cart_tmp.push_back(kvec_cart); diff --git a/src/Particle/LongRange/tests/test_ewald3d.cpp b/src/Particle/LongRange/tests/test_ewald3d.cpp index 13b9de25ee..26d4e215c0 100644 --- a/src/Particle/LongRange/tests/test_ewald3d.cpp +++ b/src/Particle/LongRange/tests/test_ewald3d.cpp @@ -45,9 +45,8 @@ TEST_CASE("ewald3d", "[lrhandler]") handler.initBreakup(ref); CHECK(handler.Sigma == Approx(std::sqrt(lattice.LR_kc / (2.0 * lattice.LR_rc)))); - std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl; - CHECK( (std::is_same::value ? - handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 )); + app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl; + CHECK(handler.MaxKshell == 78); CHECK(handler.LR_rc == Approx(2.5)); CHECK(handler.LR_kc == Approx(12)); @@ -94,9 +93,8 @@ TEST_CASE("ewald3d df", "[lrhandler]") handler.initBreakup(ref); CHECK(handler.Sigma == Approx(std::sqrt(lattice.LR_kc / (2.0 * lattice.LR_rc)))); - std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl; - CHECK( (std::is_same::value ? - handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 )); + app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl; + CHECK(handler.MaxKshell == 78); CHECK(handler.LR_rc == Approx(2.5)); CHECK(handler.LR_kc == Approx(12)); diff --git a/src/Particle/LongRange/tests/test_lrhandler.cpp b/src/Particle/LongRange/tests/test_lrhandler.cpp index 5fe47def87..73caed3af2 100644 --- a/src/Particle/LongRange/tests/test_lrhandler.cpp +++ b/src/Particle/LongRange/tests/test_lrhandler.cpp @@ -47,9 +47,8 @@ TEST_CASE("dummy", "[lrhandler]") handler.initBreakup(ref); - std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl; - CHECK( (std::is_same::value ? - handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 )); + app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl; + CHECK(handler.MaxKshell == 78); CHECK(handler.LR_kc == Approx(12)); CHECK(handler.LR_rc == Approx(0)); diff --git a/src/Particle/LongRange/tests/test_srcoul.cpp b/src/Particle/LongRange/tests/test_srcoul.cpp index 5f44773cda..9483534ba6 100644 --- a/src/Particle/LongRange/tests/test_srcoul.cpp +++ b/src/Particle/LongRange/tests/test_srcoul.cpp @@ -53,9 +53,8 @@ TEST_CASE("srcoul", "[lrhandler]") handler.initBreakup(ref); - std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl; - CHECK( (std::is_same::value ? - handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 )); + app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl; + CHECK(handler.MaxKshell == 78); CHECK(Approx(handler.LR_rc) == 2.5); CHECK(Approx(handler.LR_kc) == 12); @@ -98,9 +97,8 @@ TEST_CASE("srcoul df", "[lrhandler]") handler.initBreakup(ref); - std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl; - CHECK( (std::is_same::value ? - handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 )); + app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl; + CHECK(handler.MaxKshell == 78); CHECK(Approx(handler.LR_rc) == 2.5); CHECK(Approx(handler.LR_kc) == 12); diff --git a/src/Particle/LongRange/tests/test_temp.cpp b/src/Particle/LongRange/tests/test_temp.cpp index 039197370a..0711abcd34 100644 --- a/src/Particle/LongRange/tests/test_temp.cpp +++ b/src/Particle/LongRange/tests/test_temp.cpp @@ -54,9 +54,8 @@ TEST_CASE("temp3d", "[lrhandler]") handler.initBreakup(ref); - std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl; - CHECK( (std::is_same::value ? - handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 )); + app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl; + CHECK(handler.MaxKshell == 78); CHECK(Approx(handler.LR_rc) == 2.5); CHECK(Approx(handler.LR_kc) == 12);